2-amino-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol , CAS No.926194-33-4

CAS: 926194-33-4 Cat. No.: A1228707 Peso molecular: 169.22 Número EC: 852-059-4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NN1C)C)C(CN)O
• IUPAC Name: 2-amino-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
• InChIKey: STPGKUVSQGDNCN-UHFFFAOYSA-N
• INCHI: 1S/C8H15N3O/c1-5-8(7(12)4-9)6(2)11(3)10-5/h7,12H,4,9H2,1-3H3
• Peso molecular: 169.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Pyrazoles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Heteroaromatic compound - Pyrazole - Azole - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Primary amine - Organooxygen compound - Primary aliphatic amine - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 169.220 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 169.122 Da
• Monoisotopic Mass: 169.122 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 153.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1